About (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
(3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 58926241) has the molecular formula C27H29FN2O3
and a molecular weight of 448.54 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
Molecular Properties
| Compound Name | (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one |
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| PubChem CID | 58926241 |
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| Molecular Formula | C27H29FN2O3 |
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| Molecular Weight | 448.54 g/mol |
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| Exact Mass | 448.22 |
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| IUPAC Name | (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one |
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| SMILES | CC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CN2CCC(CO)CC2)cc1 |
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| InChI | InChI=1S/C27H29FN2O3/c1-27(2)22(14-24(33-27)25-21-13-20(28)7-8-23(21)29-26(25)32)19-5-3-17(4-6-19)15-30-11-9-18(16-31)10-12-30/h3-8,13-14,18,31H,9-12,15-16H2,1-2H3,(H,29,32)/b25-24+ |
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| InChIKey | PIZQBPMYLVYUNX-OCOZRVBESA-N |
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| XLogP | 4.59 |
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| TPSA | 61.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 448.54 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 58926241) is (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CN2CCC(CO)CC2)cc1.
What is the InChIKey of (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is PIZQBPMYLVYUNX-OCOZRVBESA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-27(2)22(14-24(33-27)25-21-13-20(28)7-8-23(21)29-26(25)32)19-5-3-17(4-6-19)15-30-11-9-18(16-31)10-12-30/h3-8,13-14,18,31H,9-12,15-16H2,1-2H3,(H,29,32)/b25-24+.
What are the key properties of (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 448.54 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58926241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).